INVESTIGADORES
ALVAREZ Rosa Maria Susana
artículos
Título:
Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
Autor/es:
ROSA M. S. ALVAREZ; RICARDO N. FARÍAS; PETER HILDEBRANDT
Revista:
JOURNAL OF RAMAN SPECTROSCOPY
Editorial:
John Wiley & Sons, Ltd.
Referencias:
Año: 2004 vol. 35 p. 947 - 955
ISSN:
0377-0486
Resumen:
The molecular structures of L-thyroxine (T4), 3,5,3_-triiodo-L-thyronine (T3) and 3,5-diiodo-L-thyronine (T2)
were investigated by means of vibrational spectroscopy and density functional theory calculations using
the B3LYP hybrid functional and the SDD effective core potential basis set, suitable for heavy atoms. The
experimental data were obtained from FT-IR and Raman spectra of the thyroid hormones in the crystalline
state. The combined experimental and theoretical approach allows a consistent assignment for most of the
fundamental modes in the range between 100 and 1650 cm−1. It was found that, in general, the modes are
largely localized in the individual rings and in the linkage connecting both rings. Hence it was possible to
identify bands that are dominated by the internal coordinates of the ether bridge and the CI stretchings.
These bands are considered to be sensitive spectral markers for monitoring conformational changes of the
hormones after insertion into phospholipid bilayers.